4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid

C13H12N2O9S — CID 168540910

IUPAC4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C13H12N2O9S/c1-13(2)23-11(16)8(12(17)24-13)6-14-7-3-4-10(25(20,21)22)9(5-7)15(18)19/h3-6,14H,1-2H3,(H,20,21,22)
InChIKeyICORXBXUHRYTCU-UHFFFAOYSA-N
MW372.31 g/mol
LogP0.97
Rot. Bonds4

About 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid

4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid (PubChem CID 168540910) has the molecular formula C13H12N2O9S and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
PubChem CID168540910
Molecular FormulaC13H12N2O9S
Molecular Weight372.31 g/mol
Exact Mass372.03
IUPAC Name4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid
SMILESCC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)C(=O)O1
InChIInChI=1S/C13H12N2O9S/c1-13(2)23-11(16)8(12(17)24-13)6-14-7-3-4-10(25(20,21)22)9(5-7)15(18)19/h3-6,14H,1-2H3,(H,20,21,22)
InChIKeyICORXBXUHRYTCU-UHFFFAOYSA-N
XLogP0.97
TPSA162.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid?
The IUPAC name of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid (CID 168540910) is 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid is CC1(C)OC(=O)C(=CNc2ccc(S(=O)(=O)O)c([N+](=O)[O-])c2)C(=O)O1.
What is the InChIKey of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid?
The InChIKey is ICORXBXUHRYTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O9S/c1-13(2)23-11(16)8(12(17)24-13)6-14-7-3-4-10(25(20,21)22)9(5-7)15(18)19/h3-6,14H,1-2H3,(H,20,21,22).
What are the key properties of 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid?
4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid has a molecular weight of 372.31 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methylamino]-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 168540910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).